Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
integer, | intent(in) | :: | unit |
Unit for output |
||
class(structure_type), | intent(in) | :: | mol |
Molecular structure data |
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class(dispersion_model), | intent(in) | :: | disp |
Dispersion model |
subroutine ascii_atomic_radii(unit, mol, disp) !DEC$ ATTRIBUTES DLLEXPORT :: ascii_atomic_radii !> Unit for output integer, intent(in) :: unit !> Molecular structure data class(structure_type), intent(in) :: mol !> Dispersion model class(dispersion_model), intent(in) :: disp integer :: isp write(unit, '(a,":")') "Atomic data, radii in Ångström" write(unit, '(54("-"))') write(unit, '(a4,5x,*(1x,a10))') & "Z", "R(cov)", "r4/r2", "hardness", "EN" write(unit, '(54("-"))') do isp = 1, mol%nid write(unit, '(i4, 1x, a4, *(1x,f10.4))') & & mol%num(isp), mol%sym(isp), & & disp%rcov(isp)*autoaa, & & disp%r4r2(isp)*autoaa, & & disp%eta(isp), & & disp%en(isp) end do write(unit, '(54("-"))') write(unit, '(a)') end subroutine ascii_atomic_radii